2-(pyridin-1-ium-1-ylmethyl)imidazo[1,2-a]pyrimidine

C12H11N4+ — CID 21239043

IUPAC2-(pyridin-1-ium-1-ylmethyl)imidazo[1,2-a]pyrimidine
SMILESc1cc[n+](Cc2cn3cccnc3n2)cc1
InChIInChI=1S/C12H11N4/c1-2-6-15(7-3-1)9-11-10-16-8-4-5-13-12(16)14-11/h1-8,10H,9H2/q+1
InChIKeyGRYGCNYNRDDFDL-UHFFFAOYSA-N
MW211.25 g/mol
LogP1.07
Rot. Bonds2

About 2-(pyridin-1-ium-1-ylmethyl)imidazo[1,2-a]pyrimidine

2-(pyridin-1-ium-1-ylmethyl)imidazo[1,2-a]pyrimidine (PubChem CID 21239043) has the molecular formula C12H11N4+ and a molecular weight of 211.25 g/mol. Its IUPAC name is 2-(pyridin-1-ium-1-ylmethyl)imidazo[1,2-a]pyrimidine.

Molecular Properties

Compound Name2-(pyridin-1-ium-1-ylmethyl)imidazo[1,2-a]pyrimidine
PubChem CID21239043
Molecular FormulaC12H11N4+
Molecular Weight211.25 g/mol
Exact Mass211.10
IUPAC Name2-(pyridin-1-ium-1-ylmethyl)imidazo[1,2-a]pyrimidine
SMILESc1cc[n+](Cc2cn3cccnc3n2)cc1
InChIInChI=1S/C12H11N4/c1-2-6-15(7-3-1)9-11-10-16-8-4-5-13-12(16)14-11/h1-8,10H,9H2/q+1
InChIKeyGRYGCNYNRDDFDL-UHFFFAOYSA-N
XLogP1.07
TPSA34.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.25
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(pyridin-1-ium-1-ylmethyl)imidazo[1,2-a]pyrimidine?
The IUPAC name of 2-(pyridin-1-ium-1-ylmethyl)imidazo[1,2-a]pyrimidine (CID 21239043) is 2-(pyridin-1-ium-1-ylmethyl)imidazo[1,2-a]pyrimidine.
What is the SMILES notation for 2-(pyridin-1-ium-1-ylmethyl)imidazo[1,2-a]pyrimidine?
The canonical SMILES for 2-(pyridin-1-ium-1-ylmethyl)imidazo[1,2-a]pyrimidine is c1cc[n+](Cc2cn3cccnc3n2)cc1.
What is the InChIKey of 2-(pyridin-1-ium-1-ylmethyl)imidazo[1,2-a]pyrimidine?
The InChIKey is GRYGCNYNRDDFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N4/c1-2-6-15(7-3-1)9-11-10-16-8-4-5-13-12(16)14-11/h1-8,10H,9H2/q+1.
What are the key properties of 2-(pyridin-1-ium-1-ylmethyl)imidazo[1,2-a]pyrimidine?
2-(pyridin-1-ium-1-ylmethyl)imidazo[1,2-a]pyrimidine has a molecular weight of 211.25 g/mol, XLogP of 1.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyridin-1-ium-1-ylmethyl)imidazo[1,2-a]pyrimidine is sourced from PubChem (CID 21239043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).